mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
|
# Molecule : \ce{HCP}
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3(FC),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1007/s10686-008-9119-4,true
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 \Sigma^- _ 4.85 _ _ false
|
||
|
|
1 1 A_1 1 1 \Delta _ 5.15 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma^+ _ 3.45 _ _ false
|
||
|
|
1 1 A_1 1 3 \Delta _ 4.22 _ _ false
|